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Basic Information
CAS No.: 94696-72-7
Name: Benzoic acid, 2-hydroxy-, compd. with 4,6-dimethyl-N-(3,4,5-trimethoxyphenyl)-2-pyrimidinamine
Molecular Structure:
Molecular Structure of 94696-72-7 (Benzoic acid, 2-hydroxy-, compd. with 4,6-dimethyl-N-(3,4,5-trimethoxyphenyl)-2-pyrimidinamine)
Formula: C22H24N3O6
Molecular Weight: 426.44
Synonyms: 4,6-Dimethyl-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine; 2-hydroxybenzoate;4,6-Dimethyl-2-(3,4,5-trimethoxyanilino)pyrimidine salicylate;
Boiling Point: 438.3 °C at 760 mmHg
Flash Point: 218.9 °C
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Specification

The Benzoic acid, 2-hydroxy-, compd. with 4,6-dimethyl-N-(3,4,5-trimethoxyphenyl)-2-pyrimidinamine, with the CAS registry number 94696-72-7, is also known as 4,6-Dimethyl-2-(3,4,5-trimethoxyanilino)pyrimidine salicylate. This chemical's molecular formula is C22H24N3O6 and molecular weight is 426.44. What's more, its systematic name is 4,6-Dimethyl-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine; 2-hydroxybenzoate. Its classification code is Drug / Therapeutic Agent.

Physical properties of Benzoic acid, 2-hydroxy-, compd. with 4,6-dimethyl-N-(3,4,5-trimethoxyphenyl)-2-pyrimidinamine are: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.99; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 110.54; (6)ACD/BCF (pH 7.4): 112.38; (7)ACD/KOC (pH 5.5): 1005.3; (8)ACD/KOC (pH 7.4): 1022.05; (9)#H bond acceptors: 6 #H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 56.71 Å2; (12)Flash Point: 218.9 °C; (13)Enthalpy of Vaporization: 69.51 kJ/mol; (14)Boiling Point: 438.3 °C at 760 mmHg; (15)Vapour Pressure: 6.98E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: [O-]C(=O)c1ccccc1O.n1c(cc(nc1Nc2cc(OC)c(OC)c(OC)c2)C)C
(2)InChI: InChI=1S/C15H19N3O3.C7H6O3/c1-9-6-10(2)17-15(16-9)18-11-7-12(19-3)14(21-5)13(8-11)20-4;8-6-4-2-1-3-5(6)7(9)10/h6-8H,1-5H3,(H,16,17,18);1-4,8H,(H,9,10)/p-1
(3)InChIKey: OGEWEKOWAGMHER-UHFFFAOYSA-M

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD50 oral 4110mg/kg (4110mg/kg)   German Offenlegungsschrift Patent Document. Vol. #3414629,
mammal (species unspecified) LD50 subcutaneous 780mg/kg (780mg/kg)   German Offenlegungsschrift Patent Document. Vol. #3414629,